N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C26H24N6O4S — CID 122311784

About N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 122311784) has the molecular formula C26H24N6O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 122311784
• Molecular Formula: C26H24N6O4S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: Cc1cc(C)n(-c2cc(Oc3ccc(NS(=O)(=O)c4cc5c6c(c4)CCN6C(=O)CC5)cc3)ncn2)n1
• InChI: InChI=1S/C26H24N6O4S/c1-16-11-17(2)32(29-16)23-14-24(28-15-27-23)36-21-6-4-20(5-7-21)30-37(34,35)22-12-18-3-8-25(33)31-10-9-19(13-22)26(18)31/h4-7,11-15,30H,3,8-10H2,1-2H3
• InChIKey: PJGJBPPGOBQVEH-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 122311784) is N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is Cc1cc(C)n(-c2cc(Oc3ccc(NS(=O)(=O)c4cc5c6c(c4)CCN6C(=O)CC5)cc3)ncn2)n1.

What is the InChIKey of N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is PJGJBPPGOBQVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4S/c1-16-11-17(2)32(29-16)23-14-24(28-15-27-23)36-21-6-4-20(5-7-21)30-37(34,35)22-12-18-3-8-25(33)31-10-9-19(13-22)26(18)31/h4-7,11-15,30H,3,8-10H2,1-2H3.

What are the key properties of N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 516.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 122311784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).